USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 61 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 THR OG1 : rot 104:sc= -0.341 USER MOD Set 1.2: A 8 THR OG1 : rot 180:sc= -0.112 USER MOD Single : A 1 GLY N :NH3+ -179:sc= -0.0746 (180deg=-0.0766) USER MOD Single : A 2 TYR OH : rot 180:sc= -2.2 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.986 -1.101 2.217 1.00 0.00 N ATOM 2 CA GLY A 1 -6.816 -0.805 3.091 1.00 0.00 C ATOM 3 C GLY A 1 -5.523 -1.000 2.299 1.00 0.00 C ATOM 4 O GLY A 1 -4.836 -1.991 2.450 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.865 -0.952 2.752 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.971 -0.469 1.391 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.939 -2.089 1.897 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.876 0.218 3.463 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.824 -1.461 3.961 1.00 0.00 H new ATOM 10 N TYR A 2 -5.184 -0.065 1.454 1.00 0.00 N ATOM 11 CA TYR A 2 -3.934 -0.203 0.656 1.00 0.00 C ATOM 12 C TYR A 2 -2.951 0.901 1.049 1.00 0.00 C ATOM 13 O TYR A 2 -3.116 2.050 0.691 1.00 0.00 O ATOM 14 CB TYR A 2 -4.258 -0.086 -0.834 1.00 0.00 C ATOM 15 CG TYR A 2 -3.000 -0.306 -1.638 1.00 0.00 C ATOM 16 CD1 TYR A 2 -2.021 0.692 -1.692 1.00 0.00 C ATOM 17 CD2 TYR A 2 -2.812 -1.511 -2.327 1.00 0.00 C ATOM 18 CE1 TYR A 2 -0.853 0.488 -2.436 1.00 0.00 C ATOM 19 CE2 TYR A 2 -1.644 -1.715 -3.071 1.00 0.00 C ATOM 20 CZ TYR A 2 -0.664 -0.716 -3.125 1.00 0.00 C ATOM 21 OH TYR A 2 0.487 -0.918 -3.858 1.00 0.00 O ATOM 0 H TYR A 2 -5.718 0.787 1.282 1.00 0.00 H new ATOM 0 HA TYR A 2 -3.487 -1.177 0.855 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -5.014 -0.820 -1.112 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -4.674 0.898 -1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -2.166 1.620 -1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -3.567 -2.282 -2.284 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -0.098 1.259 -2.479 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.499 -2.643 -3.604 1.00 0.00 H new ATOM 0 HH TYR A 2 0.459 -1.806 -4.272 1.00 0.00 H new ATOM 31 N ASP A 3 -1.927 0.561 1.780 1.00 0.00 N ATOM 32 CA ASP A 3 -0.932 1.590 2.190 1.00 0.00 C ATOM 33 C ASP A 3 -0.007 1.897 1.004 1.00 0.00 C ATOM 34 O ASP A 3 0.738 1.040 0.571 1.00 0.00 O ATOM 35 CB ASP A 3 -0.101 1.052 3.358 1.00 0.00 C ATOM 36 CG ASP A 3 0.290 2.207 4.282 1.00 0.00 C ATOM 37 OD1 ASP A 3 -0.575 3.008 4.594 1.00 0.00 O ATOM 38 OD2 ASP A 3 1.448 2.270 4.661 1.00 0.00 O ATOM 0 H ASP A 3 -1.736 -0.385 2.111 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.447 2.500 2.498 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.672 0.307 3.912 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.793 0.554 2.983 1.00 0.00 H new ATOM 43 N PRO A 4 -0.083 3.109 0.508 1.00 0.00 N ATOM 44 CA PRO A 4 0.741 3.545 -0.633 1.00 0.00 C ATOM 45 C PRO A 4 2.174 3.829 -0.176 1.00 0.00 C ATOM 46 O PRO A 4 3.104 3.793 -0.958 1.00 0.00 O ATOM 47 CB PRO A 4 0.049 4.825 -1.109 1.00 0.00 C ATOM 48 CG PRO A 4 -0.768 5.352 0.094 1.00 0.00 C ATOM 49 CD PRO A 4 -0.986 4.152 1.035 1.00 0.00 C ATOM 0 HA PRO A 4 0.819 2.795 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 4 0.781 5.564 -1.435 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.600 4.622 -1.961 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.234 6.153 0.605 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.722 5.765 -0.236 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.742 4.406 2.067 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.025 3.822 1.025 1.00 0.00 H new ATOM 57 N GLU A 5 2.360 4.106 1.086 1.00 0.00 N ATOM 58 CA GLU A 5 3.735 4.385 1.589 1.00 0.00 C ATOM 59 C GLU A 5 4.654 3.226 1.205 1.00 0.00 C ATOM 60 O GLU A 5 5.852 3.385 1.077 1.00 0.00 O ATOM 61 CB GLU A 5 3.703 4.529 3.112 1.00 0.00 C ATOM 62 CG GLU A 5 5.075 4.984 3.611 1.00 0.00 C ATOM 63 CD GLU A 5 5.633 3.947 4.588 1.00 0.00 C ATOM 64 OE1 GLU A 5 4.864 3.444 5.391 1.00 0.00 O ATOM 65 OE2 GLU A 5 6.820 3.675 4.518 1.00 0.00 O ATOM 0 H GLU A 5 1.622 4.151 1.788 1.00 0.00 H new ATOM 0 HA GLU A 5 4.106 5.310 1.147 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.940 5.251 3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.434 3.578 3.572 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.756 5.110 2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.992 5.954 4.102 1.00 0.00 H new ATOM 72 N THR A 6 4.100 2.060 1.018 1.00 0.00 N ATOM 73 CA THR A 6 4.936 0.888 0.638 1.00 0.00 C ATOM 74 C THR A 6 4.447 0.332 -0.700 1.00 0.00 C ATOM 75 O THR A 6 5.209 0.170 -1.632 1.00 0.00 O ATOM 76 CB THR A 6 4.816 -0.194 1.715 1.00 0.00 C ATOM 77 OG1 THR A 6 3.476 -0.662 1.764 1.00 0.00 O ATOM 78 CG2 THR A 6 5.206 0.391 3.074 1.00 0.00 C ATOM 0 H THR A 6 3.103 1.869 1.112 1.00 0.00 H new ATOM 0 HA THR A 6 5.978 1.195 0.547 1.00 0.00 H new ATOM 0 HB THR A 6 5.482 -1.023 1.476 1.00 0.00 H new ATOM 0 HG1 THR A 6 3.420 -1.540 1.331 1.00 0.00 H new ATOM 0 HG21 THR A 6 5.120 -0.380 3.840 1.00 0.00 H new ATOM 0 HG22 THR A 6 6.234 0.750 3.034 1.00 0.00 H new ATOM 0 HG23 THR A 6 4.541 1.220 3.317 1.00 0.00 H new ATOM 86 N GLY A 7 3.178 0.040 -0.803 1.00 0.00 N ATOM 87 CA GLY A 7 2.639 -0.503 -2.082 1.00 0.00 C ATOM 88 C GLY A 7 2.261 -1.973 -1.895 1.00 0.00 C ATOM 89 O GLY A 7 2.817 -2.852 -2.523 1.00 0.00 O ATOM 0 H GLY A 7 2.492 0.154 -0.057 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.766 0.071 -2.394 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.383 -0.406 -2.873 1.00 0.00 H new ATOM 93 N THR A 8 1.317 -2.249 -1.035 1.00 0.00 N ATOM 94 CA THR A 8 0.907 -3.664 -0.812 1.00 0.00 C ATOM 95 C THR A 8 -0.558 -3.720 -0.407 1.00 0.00 C ATOM 96 O THR A 8 -1.079 -2.829 0.233 1.00 0.00 O ATOM 97 CB THR A 8 1.770 -4.285 0.288 1.00 0.00 C ATOM 98 OG1 THR A 8 2.974 -3.541 0.419 1.00 0.00 O ATOM 99 CG2 THR A 8 2.098 -5.734 -0.074 1.00 0.00 C ATOM 0 H THR A 8 0.814 -1.557 -0.479 1.00 0.00 H new ATOM 0 HA THR A 8 1.044 -4.225 -1.737 1.00 0.00 H new ATOM 0 HB THR A 8 1.226 -4.265 1.232 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.528 -3.936 1.124 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.713 -6.175 0.711 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.173 -6.303 -0.173 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.642 -5.759 -1.018 1.00 0.00 H new ATOM 107 N TRP A 9 -1.225 -4.768 -0.792 1.00 0.00 N ATOM 108 CA TRP A 9 -2.655 -4.903 -0.458 1.00 0.00 C ATOM 109 C TRP A 9 -2.809 -5.328 1.004 1.00 0.00 C ATOM 110 O TRP A 9 -3.861 -5.180 1.595 1.00 0.00 O ATOM 111 CB TRP A 9 -3.280 -5.956 -1.371 1.00 0.00 C ATOM 112 CG TRP A 9 -4.355 -5.315 -2.179 1.00 0.00 C ATOM 113 CD1 TRP A 9 -4.655 -5.617 -3.460 1.00 0.00 C ATOM 114 CD2 TRP A 9 -5.268 -4.262 -1.777 1.00 0.00 C ATOM 115 NE1 TRP A 9 -5.712 -4.820 -3.868 1.00 0.00 N ATOM 116 CE2 TRP A 9 -6.125 -3.967 -2.862 1.00 0.00 C ATOM 117 CE3 TRP A 9 -5.433 -3.548 -0.582 1.00 0.00 C ATOM 118 CZ2 TRP A 9 -7.117 -2.991 -2.763 1.00 0.00 C ATOM 119 CZ3 TRP A 9 -6.429 -2.563 -0.475 1.00 0.00 C ATOM 120 CH2 TRP A 9 -7.271 -2.286 -1.564 1.00 0.00 C ATOM 0 H TRP A 9 -0.832 -5.541 -1.329 1.00 0.00 H new ATOM 0 HA TRP A 9 -3.157 -3.946 -0.601 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -2.522 -6.386 -2.025 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.690 -6.774 -0.778 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.154 -6.357 -4.066 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -6.133 -4.858 -4.796 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -4.791 -3.756 0.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.761 -2.781 -3.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -6.548 -2.016 0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.037 -1.530 -1.476 1.00 0.00 H new ATOM 131 N GLY A 10 -1.771 -5.857 1.591 1.00 0.00 N ATOM 132 CA GLY A 10 -1.860 -6.292 3.013 1.00 0.00 C ATOM 133 C GLY A 10 -2.302 -5.113 3.882 1.00 0.00 C ATOM 134 O GLY A 10 -1.436 -4.425 4.396 1.00 0.00 O ATOM 135 OXT GLY A 10 -3.498 -4.918 4.019 1.00 0.00 O ATOM 0 H GLY A 10 -0.865 -6.007 1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.569 -7.114 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.893 -6.664 3.351 1.00 0.00 H new TER 139 GLY A 10